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LinearAlgebra

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This commit is contained in:
Anthony Scemama 2015-11-30 20:57:41 +01:00
parent 6d05c72143
commit 4f3c07f54e
2 changed files with 2 additions and 1 deletions
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1
plugins/QmcChem/save_for_qmcchem.irp.f
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@ -1,6 +1,7 @@
program save_for_qmc program save_for_qmc
read_wf = .True. read_wf = .True.
TOUCH read_wf TOUCH read_wf
print *, "N_det = ", N_det
call write_spindeterminants call write_spindeterminants
if (do_pseudo) then if (do_pseudo) then
call write_pseudopotential call write_pseudopotential

2
src/Utils/LinearAlgebra.irp.f
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@ -83,7 +83,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
!$OMP DO !$OMP DO
do i=1,n do i=1,n
if ( D(i) < 1.d-12 ) then if ( D(i) < 1.d-12 ) then
stop 'Linear dependence in basis set' D(i) = 0.d0
else else
D(i) = 1.d0/dsqrt(D(i)) D(i) = 1.d0/dsqrt(D(i))
endif endif